REMARK Name = BDB042378 REMARK x y z vdW Elec q Type REMARK _______ _______ _______ _____ _____ ______ ____ ROOT ATOM 1 C LIG 1 -0.958 2.063 -0.283 0.00 0.00 +0.124 A ATOM 2 C LIG 1 -0.331 0.985 -0.916 0.00 0.00 +0.091 A ATOM 3 C LIG 1 0.614 1.210 -1.918 0.00 0.00 +0.124 A ATOM 4 C LIG 1 0.908 2.517 -2.311 0.00 0.00 +0.046 A ATOM 5 C LIG 1 0.296 3.599 -1.676 0.00 0.00 +0.007 A ATOM 6 C LIG 1 -0.630 3.367 -0.659 0.00 0.00 +0.046 A ENDROOT BRANCH 3 7 ATOM 7 O LIG 1 1.267 0.236 -2.623 0.00 0.00 -0.489 OA BRANCH 7 8 ATOM 8 C LIG 1 1.636 -0.962 -1.925 0.00 0.00 +0.261 C BRANCH 8 9 ATOM 9 C LIG 1 2.908 -0.748 -1.094 0.00 0.00 +0.170 C ATOM 10 O LIG 1 2.546 -0.191 0.186 0.00 0.00 -0.371 OA ATOM 11 C LIG 1 3.718 0.053 0.976 0.00 0.00 +0.175 C ATOM 12 C LIG 1 4.540 -1.235 1.184 0.00 0.00 +0.112 C ATOM 13 N LIG 1 4.889 -1.958 -0.062 0.00 0.00 -0.296 NA ATOM 14 C LIG 1 3.650 -2.088 -0.871 0.00 0.00 +0.119 C BRANCH 13 15 ATOM 15 C LIG 1 5.952 -1.280 -0.834 0.00 0.00 +0.104 C BRANCH 15 16 ATOM 16 C LIG 1 7.396 -1.447 -0.257 0.00 0.00 +0.085 C ATOM 17 N LIG 1 8.333 -0.608 -1.053 0.00 0.00 -0.287 NA ATOM 18 C LIG 1 8.670 -1.249 -2.340 0.00 0.00 +0.103 C ATOM 19 C LIG 1 8.987 -2.775 -2.337 0.00 0.00 +0.065 C ATOM 20 C LIG 1 10.446 -3.091 -2.002 0.00 0.00 +0.025 C ATOM 21 N LIG 1 8.081 -3.578 -1.496 0.00 0.00 -0.311 NA ATOM 22 H LIG 1 7.181 -3.651 -1.967 0.00 0.00 +0.122 HD ATOM 23 C LIG 1 7.846 -2.937 -0.189 0.00 0.00 +0.101 C BRANCH 17 24 ATOM 24 C LIG 1 9.524 -0.204 -0.276 0.00 0.00 +0.181 C BRANCH 24 25 ATOM 25 C LIG 1 10.268 0.943 -0.976 0.00 0.00 +0.234 C ATOM 26 N LIG 1 11.610 0.789 -1.275 0.00 0.00 -0.268 N ATOM 27 C LIG 1 12.606 0.021 -0.732 0.00 0.00 +0.057 A ATOM 28 C LIG 1 13.736 0.136 -1.442 0.00 0.00 +0.048 A ATOM 29 N LIG 1 14.870 -0.549 -1.113 0.00 0.00 -0.324 N ATOM 30 H LIG 1 15.701 -0.492 -1.693 0.00 0.00 +0.169 HD ATOM 31 C LIG 1 14.942 -1.393 -0.029 0.00 0.00 +0.253 A ATOM 32 C LIG 1 13.719 -1.449 0.846 0.00 0.00 +0.023 A ATOM 33 O LIG 1 15.958 -2.038 0.218 0.00 0.00 -0.268 OA ATOM 34 C LIG 1 13.604 1.065 -2.611 0.00 0.00 +0.023 C ATOM 35 C LIG 1 14.646 2.186 -2.609 0.00 0.00 +0.019 C ATOM 36 C LIG 1 13.650 0.296 -3.931 0.00 0.00 +0.019 C ATOM 37 C LIG 1 12.616 -0.762 0.471 0.00 0.00 +0.034 A ATOM 38 C LIG 1 12.187 1.626 -2.342 0.00 0.00 +0.126 C ATOM 39 O LIG 1 9.665 1.961 -1.339 0.00 0.00 -0.274 OA BRANCH 32 40 ATOM 40 C LIG 1 13.790 -2.311 2.076 0.00 0.00 +0.077 C BRANCH 40 41 ATOM 41 C LIG 1 14.520 -1.665 3.241 0.00 0.00 -0.025 A ATOM 42 C LIG 1 13.898 -0.761 4.127 0.00 0.00 +0.057 A ATOM 43 C LIG 1 14.634 -0.176 5.169 0.00 0.00 +0.039 A ATOM 44 C LIG 1 15.979 -0.494 5.339 0.00 0.00 +0.042 A ATOM 45 CL LIG 1 16.878 0.228 6.612 0.00 0.00 -0.084 Cl ATOM 46 C LIG 1 16.604 -1.392 4.475 0.00 0.00 +0.020 A ATOM 47 C LIG 1 15.882 -1.972 3.432 0.00 0.00 +0.006 A BRANCH 42 48 ATOM 48 C LIG 1 12.515 -0.409 3.994 0.00 0.00 +0.099 C ATOM 49 N LIG 1 11.396 -0.136 3.827 0.00 0.00 -0.191 NA ENDBRANCH 42 48 ENDBRANCH 40 41 ENDBRANCH 32 40 ENDBRANCH 24 25 ENDBRANCH 17 24 ENDBRANCH 15 16 ENDBRANCH 13 15 ENDBRANCH 8 9 ENDBRANCH 7 8 ENDBRANCH 3 7 BRANCH 1 50 ATOM 50 O LIG 1 -1.901 1.989 0.710 0.00 0.00 -0.489 OA BRANCH 50 51 ATOM 51 C LIG 1 -2.488 0.709 0.977 0.00 0.00 +0.261 C BRANCH 51 54 ATOM 52 N LIG 1 -6.076 0.764 -0.455 0.00 0.00 -0.296 NA ATOM 53 C LIG 1 -4.937 1.079 0.443 0.00 0.00 +0.119 C ATOM 54 C LIG 1 -3.621 0.406 -0.016 0.00 0.00 +0.170 C ATOM 55 O LIG 1 -3.793 -1.021 -0.097 0.00 0.00 -0.371 OA ATOM 56 C LIG 1 -4.816 -1.325 -1.049 0.00 0.00 +0.175 C ATOM 57 C LIG 1 -6.154 -0.712 -0.622 0.00 0.00 +0.112 C BRANCH 52 58 ATOM 58 C LIG 1 -7.363 1.247 0.117 0.00 0.00 +0.104 C BRANCH 58 64 ATOM 59 C LIG 1 -8.391 6.948 0.502 0.00 0.00 +0.025 C ATOM 60 C LIG 1 -8.483 5.469 0.114 0.00 0.00 +0.065 C ATOM 61 N LIG 1 -7.250 5.081 -0.583 0.00 0.00 -0.311 NA ATOM 62 H LIG 1 -7.151 5.600 -1.454 0.00 0.00 +0.122 HD ATOM 63 C LIG 1 -7.197 3.638 -0.847 0.00 0.00 +0.101 C ATOM 64 C LIG 1 -7.496 2.772 0.417 0.00 0.00 +0.085 C ATOM 65 N LIG 1 -8.780 3.144 1.101 0.00 0.00 -0.287 NA ATOM 66 C LIG 1 -8.731 4.596 1.375 0.00 0.00 +0.103 C BRANCH 65 67 ATOM 67 C LIG 1 -10.006 2.791 0.351 0.00 0.00 +0.181 C BRANCH 67 68 ATOM 68 C LIG 1 -10.514 1.356 0.623 0.00 0.00 +0.234 C ATOM 69 N LIG 1 -11.533 0.919 -0.222 0.00 0.00 -0.268 N ATOM 70 C LIG 1 -12.207 -0.278 -0.147 0.00 0.00 +0.057 A ATOM 71 C LIG 1 -13.212 -0.333 -1.025 0.00 0.00 +0.048 A ATOM 72 N LIG 1 -14.064 -1.395 -1.076 0.00 0.00 -0.324 N ATOM 73 H LIG 1 -14.851 -1.406 -1.717 0.00 0.00 +0.169 HD ATOM 74 C LIG 1 -13.967 -2.472 -0.229 0.00 0.00 +0.253 A ATOM 75 C LIG 1 -12.819 -2.439 0.746 0.00 0.00 +0.023 A ATOM 76 O LIG 1 -14.783 -3.388 -0.263 0.00 0.00 -0.268 OA ATOM 77 C LIG 1 -13.325 0.902 -1.868 0.00 0.00 +0.023 C ATOM 78 C LIG 1 -13.131 0.591 -3.353 0.00 0.00 +0.019 C ATOM 79 C LIG 1 -14.657 1.635 -1.637 0.00 0.00 +0.019 C ATOM 80 C LIG 1 -11.988 -1.376 0.754 0.00 0.00 +0.034 A ATOM 81 C LIG 1 -12.137 1.727 -1.308 0.00 0.00 +0.126 C ATOM 82 O LIG 1 -10.066 0.665 1.541 0.00 0.00 -0.274 OA BRANCH 75 83 ATOM 83 C LIG 1 -12.665 -3.620 1.661 0.00 0.00 +0.077 C BRANCH 83 84 ATOM 84 C LIG 1 -13.745 -3.692 2.731 0.00 0.00 -0.025 A ATOM 85 C LIG 1 -14.719 -4.716 2.765 0.00 0.00 +0.057 A ATOM 86 C LIG 1 -15.721 -4.688 3.745 0.00 0.00 +0.039 A ATOM 87 C LIG 1 -15.747 -3.671 4.693 0.00 0.00 +0.042 A ATOM 88 CL LIG 1 -16.995 -3.628 5.878 0.00 0.00 -0.084 Cl ATOM 89 C LIG 1 -14.778 -2.669 4.684 0.00 0.00 +0.020 A ATOM 90 C LIG 1 -13.778 -2.686 3.713 0.00 0.00 +0.006 A BRANCH 85 91 ATOM 91 C LIG 1 -14.718 -5.813 1.836 0.00 0.00 +0.099 C ATOM 92 N LIG 1 -14.703 -6.731 1.124 0.00 0.00 -0.191 NA ENDBRANCH 85 91 ENDBRANCH 83 84 ENDBRANCH 75 83 ENDBRANCH 67 68 ENDBRANCH 65 67 ENDBRANCH 58 64 ENDBRANCH 52 58 ENDBRANCH 51 54 ENDBRANCH 50 51 ENDBRANCH 1 50 TORSDOF 20